Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. A multicomponent QSPR approach to describe and predict gas-ionic liquid distribution of organic solutes using machine learning. J. Mol. Liq. 2025, 436, 128184.
Compound
| ID: | N6436 | |
|---|---|---|
| Name: | benzyl alcohol, 1-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | benzyl alcohol [HMIm]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H19N2.C7H8O.C6F18P/c1-3-4-5-6-7-12-9-8-11(2)10-12;8-6-7-4-2-1-3-5-7;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h8-10H,3-7H2,1-2H3;1-5,8H,6H2;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 5.331536213223501 |
experimental value |
| 5.674547746066398 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 5.467485210019944 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |